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Teoretical study of photooxidation of ammonia by nitromethane
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1  Lobachevsky State University of Nizhni Novgorod


Nitrocompound in the excited states reacts as a strong electron acceptor. We have examined its behaviour in reaction with a strong electron donors such as ammonia using CASSCF(6,6)/6-311G* and uB3LYP/6-311G* methods. The mechanism of this reaction consists of hydrogen atom transfer from NH3 to nitrocompound. In the triplet state activation energy is of 21.2 kJ·mol-1 which is quite low. As a result, there are two radicals being able to interact with other molecules in the system. One possible reaction pathway is NH2 radicals recombination resulted in hydrazine formation. The second reaction is nitrocompound abstraction of hydrogen atom from ammonia. The product of this reaction will be nitrosomethane. Also, this reaction was investigated by the Bader theory. It shows an opportunity of interaction and electron density localization via the reaction between nitrocompound and amine.

Keywords: photochemistry nitrocompound ammonia calculations bader photooxidation casscf nitromethane